[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate

C26H34F12O6 — CID 126536530

IUPAC[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(C)COC(C(F)(F)F)(C(F)(F)F)C(OC(=O)C(=C)C)(C(C)C)C(C)C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H34F12O6/c1-12(2)18(39)43-17(21(41,23(27,28)29)24(30,31)32)10-16(9)11-42-22(25(33,34)35,26(36,37)38)20(14(5)6,15(7)8)44-19(40)13(3)4/h14-17,41H,1,3,10-11H2,2,4-9H3
InChIKeyAKWLGHZTJMDCRC-UHFFFAOYSA-N
MW670.53 g/mol
LogP7.41
Rot. Bonds13

About [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate

[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate (PubChem CID 126536530) has the molecular formula C26H34F12O6 and a molecular weight of 670.53 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate
PubChem CID126536530
Molecular FormulaC26H34F12O6
Molecular Weight670.53 g/mol
Exact Mass670.22
IUPAC Name[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(C)COC(C(F)(F)F)(C(F)(F)F)C(OC(=O)C(=C)C)(C(C)C)C(C)C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H34F12O6/c1-12(2)18(39)43-17(21(41,23(27,28)29)24(30,31)32)10-16(9)11-42-22(25(33,34)35,26(36,37)38)20(14(5)6,15(7)8)44-19(40)13(3)4/h14-17,41H,1,3,10-11H2,2,4-9H3
InChIKeyAKWLGHZTJMDCRC-UHFFFAOYSA-N
XLogP7.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.53
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate (CID 126536530) is [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC(C)COC(C(F)(F)F)(C(F)(F)F)C(OC(=O)C(=C)C)(C(C)C)C(C)C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate?
The InChIKey is AKWLGHZTJMDCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F12O6/c1-12(2)18(39)43-17(21(41,23(27,28)29)24(30,31)32)10-16(9)11-42-22(25(33,34)35,26(36,37)38)20(14(5)6,15(7)8)44-19(40)13(3)4/h14-17,41H,1,3,10-11H2,2,4-9H3.
What are the key properties of [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate?
[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate has a molecular weight of 670.53 g/mol, XLogP of 7.41, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)-6-[1,1,1-trifluoro-4-methyl-3-(2-methylprop-2-enoyloxy)-3-propan-2-yl-2-(trifluoromethyl)pentan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 126536530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).